Information card for entry 1520100

Structure parameters

• Formula: C62 H60 N18 O18 Zn3
• Calculated formula: C62 H57 N18 O18 Zn3
• SMILES: [Zn]12345[O]6[Zn]789([O]1c1ccc(N(=O)=O)cc1C=[N]3CCN(CC[N]4=Cc1c([O]27)ccc(N(=O)=O)c1)CC[N]5=Cc1cc(N(=O)=O)ccc61)[O]1[Zn]2345[O]8c6ccc(N(=O)=O)cc6C=[N]4CCN(CC[N]3=Cc3cc(N(=O)=O)ccc13)CC[N]5=Cc1c([O]92)ccc(N(=O)=O)c1.N#CC.N#CC.N#CC.N#CC
• Title of publication: Zinc metal complex as a sensor for simultaneous detection of fluoride and HSO4(-) ions.
• Authors of publication: Singh, Jasminder; Yadav, Manisha; Singh, Ajnesh; Singh, Narinder
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12589 - 12597
• a: 14.0738 ± 0.0008 Å
• b: 14.4682 ± 0.0009 Å
• c: 18.1303 ± 0.0011 Å
• α: 82.254 ± 0.003°
• β: 81.01 ± 0.003°
• γ: 68.154 ± 0.002°
• Cell volume: 3372.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No